[(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate

C25H32N2O6 — CID 154157564

IUPAC[(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate
SMILESCC(=O)O[C@@H]1C(=NO)C[C@@]23Oc4c(c(O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C
InChIInChI=1S/C25H32N2O6/c1-12-6-7-19-23(3,4)21(32-13(2)28)17(27-31)10-25(19)24(12,5)9-15-18(29)8-14-16(20(15)33-25)11-26-22(14)30/h8,12,19,21,29,31H,6-7,9-11H2,1-5H3,(H,26,30)/t12-,19-,21+,24+,25-/m0/s1
InChIKeyVYCQOKWXDIQFOV-UJJSRWCZSA-N
MW456.54 g/mol
LogP3.55
Rot. Bonds1

About [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate

[(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate (PubChem CID 154157564) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate.

Molecular Properties

Compound Name[(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate
PubChem CID154157564
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name[(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate
SMILESCC(=O)O[C@@H]1C(=NO)C[C@@]23Oc4c(c(O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C
InChIInChI=1S/C25H32N2O6/c1-12-6-7-19-23(3,4)21(32-13(2)28)17(27-31)10-25(19)24(12,5)9-15-18(29)8-14-16(20(15)33-25)11-26-22(14)30/h8,12,19,21,29,31H,6-7,9-11H2,1-5H3,(H,26,30)/t12-,19-,21+,24+,25-/m0/s1
InChIKeyVYCQOKWXDIQFOV-UJJSRWCZSA-N
XLogP3.55
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate with MolForge

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Related Compounds

N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide
CID 154201202
(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
CID 23955789
[(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride
CID 11123439
(1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid
CID 70286913
(1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide
CID 70286629
[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate
CID 170989078
(1S,13R,14S,17S)-19-chloro-20-methoxy-13,14,18,18-tetramethyl-10-nitro-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
CID 70288523
20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
CID 56983187
(2S)-2-[(3S,7R,8R,8aS)-3-acetyloxy-2,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid
CID 23955790
[7'-formyl-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
CID 162922516
9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
CID 57286102
(1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile
CID 70288599

Frequently Asked Questions

What is the IUPAC name of [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate?
The IUPAC name of [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate (CID 154157564) is [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate.
What is the SMILES notation for [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate?
The canonical SMILES for [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate is CC(=O)O[C@@H]1C(=NO)C[C@@]23Oc4c(c(O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C.
What is the InChIKey of [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate?
The InChIKey is VYCQOKWXDIQFOV-UJJSRWCZSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-12-6-7-19-23(3,4)21(32-13(2)28)17(27-31)10-25(19)24(12,5)9-15-18(29)8-14-16(20(15)33-25)11-26-22(14)30/h8,12,19,21,29,31H,6-7,9-11H2,1-5H3,(H,26,30)/t12-,19-,21+,24+,25-/m0/s1.
What are the key properties of [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate?
[(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate has a molecular weight of 456.54 g/mol, XLogP of 3.55, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate is sourced from PubChem (CID 154157564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).